Program PWSCF v.5.1.1 starts on 25Aug2015 at 22:10:26 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Po.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 46 34 9 1457 929 140 Max 47 35 10 1463 946 145 Sum 2233 1663 475 70049 44975 6855 bravais-lattice index = 14 lattice parameter (alat) = 8.4303 a.u. unit-cell volume = 423.6606 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 85.0000 Ry charge density cutoff = 457.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.430326 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Po read from file: /home/autes/Pseudo/Po.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: b83a330bf4f76001f5723c9cad49035a Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Zn read from file: /home/autes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Po 16.00 210.00000 Po( 1.00) Zn 12.00 65.40900 Zn( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 70049 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 44975 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 250, 36) NL pseudopotentials 0.13 Mb ( 125, 68) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1458) G-vector shells 0.00 Mb ( 436) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.55 Mb ( 250, 144) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 0.07 Mb ( 68, 2, 36) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 27.99608, renormalised to 28.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 65.3 secs per-process dynamical memory: 40.0 Mb Self-consistent Calculation iteration # 1 ecut= 85.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.07E-05, avg # of iterations = 3.7 total cpu time spent up to now is 88.1 secs total energy = -343.31255332 Ry Harris-Foulkes estimate = -343.32086767 Ry estimated scf accuracy < 0.02553299 Ry iteration # 2 ecut= 85.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.12E-05, avg # of iterations = 2.0 total cpu time spent up to now is 96.5 secs total energy = -343.31571496 Ry Harris-Foulkes estimate = -343.31582013 Ry estimated scf accuracy < 0.00408083 Ry iteration # 3 ecut= 85.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.46E-05, avg # of iterations = 3.2 total cpu time spent up to now is 104.7 secs total energy = -343.31593241 Ry Harris-Foulkes estimate = -343.31587520 Ry estimated scf accuracy < 0.00157383 Ry iteration # 4 ecut= 85.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.62E-06, avg # of iterations = 2.3 total cpu time spent up to now is 112.2 secs total energy = -343.31601603 Ry Harris-Foulkes estimate = -343.31600425 Ry estimated scf accuracy < 0.00003224 Ry iteration # 5 ecut= 85.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 4.1 total cpu time spent up to now is 123.5 secs total energy = -343.31603151 Ry Harris-Foulkes estimate = -343.31603275 Ry estimated scf accuracy < 0.00000829 Ry iteration # 6 ecut= 85.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.96E-08, avg # of iterations = 3.0 total cpu time spent up to now is 133.1 secs total energy = -343.31603289 Ry Harris-Foulkes estimate = -343.31603434 Ry estimated scf accuracy < 0.00000294 Ry iteration # 7 ecut= 85.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 2.1 total cpu time spent up to now is 142.1 secs total energy = -343.31603348 Ry Harris-Foulkes estimate = -343.31603347 Ry estimated scf accuracy < 0.00000008 Ry iteration # 8 ecut= 85.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.88E-10, avg # of iterations = 2.6 total cpu time spent up to now is 150.8 secs total energy = -343.31603350 Ry Harris-Foulkes estimate = -343.31603350 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 85.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 2.1 total cpu time spent up to now is 159.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5601 PWs) bands (ev): -22.6889 -22.6889 -22.6889 -22.6889 -19.2758 -19.2758 -19.2629 -19.2629 -19.2629 -19.2629 -5.8730 -5.8730 0.1019 0.1019 0.1019 0.1019 0.2867 0.2867 0.5117 0.5117 0.5117 0.5117 5.3175 5.3175 6.9896 6.9896 8.0436 8.0436 8.0436 8.0436 11.3990 11.3990 11.5106 11.5106 11.5106 11.5106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5000 0.5000 0.5000 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 5642 PWs) bands (ev): -22.6888 -22.6888 -22.6885 -22.6885 -19.2752 -19.2752 -19.2631 -19.2631 -19.2622 -19.2622 -5.7743 -5.7743 0.0963 0.1141 0.1141 0.1141 0.3006 0.3006 0.5071 0.5090 0.5090 0.5258 4.6091 4.6091 6.3051 6.3051 7.7889 7.7922 8.6304 8.6304 11.5254 11.5254 11.8077 11.8077 11.8359 11.8699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 5615 PWs) bands (ev): -22.6886 -22.6886 -22.6877 -22.6877 -19.2739 -19.2739 -19.2633 -19.2633 -19.2605 -19.2605 -5.5340 -5.5340 0.1001 0.1223 0.1576 0.1576 0.3421 0.3421 0.5158 0.5158 0.5174 0.5408 3.1885 3.1885 5.7850 5.7850 7.3490 7.3516 8.5549 8.5549 12.0013 12.0013 12.2132 12.2535 13.1863 13.1863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 5600 PWs) bands (ev): -22.6884 -22.6884 -22.6870 -22.6870 -19.2729 -19.2729 -19.2634 -19.2634 -19.2592 -19.2592 -5.3184 -5.3184 0.1096 0.1195 0.2166 0.2166 0.3819 0.3819 0.5358 0.5462 0.5902 0.5902 2.1232 2.1232 5.5170 5.5170 7.0693 7.0703 8.3328 8.3328 12.0651 12.0651 12.2020 12.2156 14.2162 14.2162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 5642 PWs) bands (ev): -22.6888 -22.6888 -22.6885 -22.6885 -19.2752 -19.2752 -19.2631 -19.2631 -19.2622 -19.2622 -5.7743 -5.7743 0.0963 0.1141 0.1141 0.1141 0.3006 0.3006 0.5071 0.5090 0.5090 0.5258 4.6091 4.6091 6.3051 6.3051 7.7889 7.7922 8.6304 8.6304 11.5254 11.5254 11.8077 11.8077 11.8359 11.8699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 5641 PWs) bands (ev): -22.6887 -22.6887 -22.6885 -22.6885 -19.2750 -19.2750 -19.2626 -19.2626 -19.2624 -19.2624 -5.7413 -5.7413 0.1034 0.1034 0.1208 0.1208 0.3048 0.3048 0.5033 0.5033 0.5230 0.5230 4.5173 4.5173 6.0760 6.0760 7.3425 7.3425 9.3100 9.3100 10.6263 10.6263 12.2446 12.2446 12.4979 12.4979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 5615 PWs) bands (ev): -22.6885 -22.6885 -22.6878 -22.6878 -19.2741 -19.2738 -19.2628 -19.2627 -19.2611 -19.2610 -5.5469 -5.5468 0.1041 0.1306 0.1331 0.1564 0.3353 0.3381 0.4979 0.5116 0.5268 0.5425 3.4083 3.6224 5.2730 5.7691 6.7728 6.8140 9.3873 9.7897 10.8160 10.9225 12.5615 12.7994 13.0559 13.0890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 5588 PWs) bands (ev): -22.6883 -22.6882 -22.6871 -22.6870 -19.2731 -19.2725 -19.2630 -19.2628 -19.2597 -19.2596 -5.3174 -5.3171 0.1125 0.1319 0.1817 0.2235 0.3787 0.3852 0.5216 0.5306 0.5685 0.5812 2.3120 2.5575 4.7803 5.4466 6.3043 6.4544 9.2274 9.5803 11.5096 11.6443 12.8555 12.8911 13.3929 13.4654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 5596 PWs) bands (ev): -22.6881 -22.6881 -22.6870 -22.6868 -19.2728 -19.2721 -19.2631 -19.2628 -19.2593 -19.2592 -5.2408 -5.2403 0.1225 0.1232 0.2010 0.2523 0.3940 0.3957 0.5380 0.5426 0.6052 0.6405 1.9378 2.2046 4.5689 5.3010 6.2428 6.4593 9.1626 9.5064 11.7571 11.7609 12.6466 12.6541 14.4126 14.8743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 5618 PWs) bands (ev): -22.6883 -22.6883 -22.6874 -22.6872 -19.2734 -19.2728 -19.2632 -19.2629 -19.2601 -19.2600 -5.3898 -5.3896 0.1105 0.1291 0.1669 0.2021 0.3688 0.3719 0.5199 0.5272 0.5302 0.5656 2.6097 2.9206 4.6883 5.4959 6.5478 6.8050 9.2467 9.6306 11.9171 11.9823 12.3758 12.4144 13.2262 13.3300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 5621 PWs) bands (ev): -22.6886 -22.6886 -22.6881 -22.6880 -19.2745 -19.2742 -19.2631 -19.2629 -19.2614 -19.2613 -5.6274 -5.6274 0.1006 0.1237 0.1271 0.1410 0.3236 0.3248 0.5032 0.5109 0.5127 0.5383 3.7111 4.0039 5.3192 6.0622 7.0781 7.3262 9.1313 9.5150 11.4554 11.4665 11.9155 11.9342 12.6811 12.7994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 5615 PWs) bands (ev): -22.6886 -22.6886 -22.6877 -22.6877 -19.2739 -19.2739 -19.2633 -19.2633 -19.2605 -19.2605 -5.5340 -5.5340 0.1001 0.1223 0.1576 0.1576 0.3421 0.3421 0.5158 0.5158 0.5174 0.5408 3.1885 3.1885 5.7850 5.7850 7.3490 7.3516 8.5549 8.5549 12.0013 12.0013 12.2132 12.2535 13.1863 13.1863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 5615 PWs) bands (ev): -22.6885 -22.6885 -22.6878 -22.6878 -19.2741 -19.2738 -19.2628 -19.2627 -19.2611 -19.2610 -5.5469 -5.5468 0.1041 0.1306 0.1331 0.1564 0.3353 0.3381 0.4979 0.5116 0.5268 0.5425 3.4083 3.6224 5.2730 5.7691 6.7728 6.8140 9.3873 9.7897 10.8160 10.9225 12.5615 12.7994 13.0559 13.0890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 5598 PWs) bands (ev): -22.6883 -22.6883 -22.6874 -22.6874 -19.2736 -19.2736 -19.2618 -19.2618 -19.2610 -19.2610 -5.4191 -5.4191 0.1212 0.1212 0.1657 0.1657 0.3534 0.3534 0.5028 0.5028 0.5501 0.5501 3.1737 3.1737 5.1188 5.1188 6.3293 6.3293 9.5477 9.5477 10.1798 10.1798 13.5536 13.5536 14.4331 14.4331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 5601 PWs) bands (ev): -22.6881 -22.6879 -22.6870 -22.6869 -19.2731 -19.2724 -19.2618 -19.2617 -19.2601 -19.2599 -5.2347 -5.2343 0.1224 0.1522 0.1730 0.2278 0.3779 0.4025 0.4982 0.5308 0.5820 0.5901 2.3704 2.6898 4.3196 5.0037 5.7750 5.9017 9.5283 9.6543 10.3467 10.6930 13.4266 13.4924 14.5498 14.6170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 5583 PWs) bands (ev): -22.6879 -22.6877 -22.6869 -22.6867 -19.2726 -19.2715 -19.2620 -19.2616 -19.2597 -19.2597 -5.1370 -5.1360 0.1297 0.1547 0.1833 0.2706 0.3966 0.4318 0.5255 0.5456 0.6198 0.6670 1.9210 2.5216 3.6021 4.7197 5.5839 5.8423 9.5897 9.7294 11.6432 12.4296 13.2843 13.5125 14.1508 14.1945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 5604 PWs) bands (ev): -22.6879 -22.6879 -22.6872 -22.6868 -19.2728 -19.2717 -19.2626 -19.2620 -19.2599 -19.2597 -5.2108 -5.2100 0.1332 0.1344 0.1791 0.2549 0.3988 0.4116 0.5358 0.5427 0.5667 0.6318 2.1137 2.8074 3.5471 4.7703 5.9491 6.2164 9.7236 9.9968 12.1401 12.7304 13.1268 13.3767 13.4935 13.5153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 5618 PWs) bands (ev): -22.6883 -22.6883 -22.6874 -22.6872 -19.2734 -19.2728 -19.2632 -19.2629 -19.2601 -19.2600 -5.3898 -5.3896 0.1105 0.1291 0.1669 0.2021 0.3688 0.3719 0.5199 0.5272 0.5302 0.5656 2.6097 2.9206 4.6883 5.4959 6.5478 6.8050 9.2467 9.6306 11.9171 11.9823 12.3758 12.4144 13.2262 13.3300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 5600 PWs) bands (ev): -22.6884 -22.6884 -22.6870 -22.6870 -19.2729 -19.2729 -19.2634 -19.2634 -19.2592 -19.2592 -5.3184 -5.3184 0.1096 0.1195 0.2166 0.2166 0.3819 0.3819 0.5358 0.5462 0.5902 0.5902 2.1232 2.1232 5.5170 5.5170 7.0693 7.0703 8.3328 8.3328 12.0651 12.0651 12.2020 12.2156 14.2162 14.2162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.0000 ( 5588 PWs) bands (ev): -22.6883 -22.6882 -22.6871 -22.6870 -19.2731 -19.2725 -19.2630 -19.2628 -19.2597 -19.2596 -5.3174 -5.3171 0.1125 0.1319 0.1817 0.2235 0.3787 0.3852 0.5216 0.5306 0.5685 0.5812 2.3120 2.5575 4.7803 5.4466 6.3043 6.4544 9.2274 9.5803 11.5096 11.6443 12.8555 12.8911 13.3929 13.4654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 5601 PWs) bands (ev): -22.6881 -22.6879 -22.6870 -22.6869 -19.2731 -19.2724 -19.2618 -19.2617 -19.2601 -19.2599 -5.2347 -5.2343 0.1224 0.1522 0.1730 0.2278 0.3779 0.4025 0.4982 0.5308 0.5820 0.5901 2.3704 2.6898 4.3196 5.0037 5.7750 5.9017 9.5283 9.6543 10.3467 10.6930 13.4266 13.4924 14.5498 14.6170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 5606 PWs) bands (ev): -22.6879 -22.6879 -22.6866 -22.6866 -19.2727 -19.2727 -19.2612 -19.2612 -19.2596 -19.2596 -5.1276 -5.1276 0.1385 0.1385 0.2273 0.2273 0.3980 0.3980 0.5240 0.5240 0.6161 0.6161 2.1949 2.1949 4.5546 4.5546 5.7316 5.7316 9.2367 9.2367 9.5276 9.5276 15.0289 15.0289 16.4067 16.4068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 5576 PWs) bands (ev): -22.6879 -22.6877 -22.6866 -22.6866 -19.2727 -19.2719 -19.2612 -19.2611 -19.2597 -19.2595 -5.0833 -5.0826 0.1324 0.1611 0.1998 0.2663 0.3917 0.4427 0.5092 0.5459 0.6344 0.6625 1.9129 2.2783 3.9360 4.6682 5.4227 5.5719 9.3626 9.4033 10.0695 10.4293 14.5836 15.0225 15.6604 15.9691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 5583 PWs) bands (ev): -22.6879 -22.6877 -22.6869 -22.6867 -19.2726 -19.2715 -19.2620 -19.2616 -19.2597 -19.2597 -5.1370 -5.1360 0.1297 0.1547 0.1833 0.2706 0.3966 0.4318 0.5255 0.5456 0.6198 0.6670 1.9210 2.5216 3.6021 4.7197 5.5839 5.8423 9.5897 9.7294 11.6432 12.4296 13.2843 13.5125 14.1508 14.1945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 5596 PWs) bands (ev): -22.6881 -22.6881 -22.6870 -22.6868 -19.2728 -19.2721 -19.2631 -19.2628 -19.2593 -19.2592 -5.2408 -5.2403 0.1225 0.1232 0.2010 0.2523 0.3940 0.3957 0.5380 0.5426 0.6052 0.6405 1.9378 2.2046 4.5689 5.3010 6.2428 6.4593 9.1626 9.5064 11.7571 11.7609 12.6466 12.6541 14.4126 14.8743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 5615 PWs) bands (ev): -22.6885 -22.6885 -22.6878 -22.6878 -19.2741 -19.2738 -19.2628 -19.2627 -19.2611 -19.2610 -5.5469 -5.5468 0.1041 0.1306 0.1331 0.1564 0.3353 0.3381 0.4979 0.5116 0.5268 0.5425 3.4083 3.6224 5.2730 5.7691 6.7728 6.8140 9.3873 9.7897 10.8160 10.9225 12.5615 12.7994 13.0559 13.0890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.0000 ( 5621 PWs) bands (ev): -22.6886 -22.6886 -22.6881 -22.6880 -19.2745 -19.2742 -19.2631 -19.2629 -19.2614 -19.2613 -5.6274 -5.6274 0.1006 0.1237 0.1271 0.1410 0.3236 0.3248 0.5032 0.5109 0.5127 0.5383 3.7111 4.0039 5.3192 6.0622 7.0781 7.3262 9.1313 9.5150 11.4554 11.4665 11.9155 11.9342 12.6811 12.7994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 5603 PWs) bands (ev): -22.6883 -22.6881 -22.6874 -22.6872 -19.2734 -19.2727 -19.2626 -19.2622 -19.2604 -19.2602 -5.3549 -5.3546 0.1156 0.1422 0.1554 0.2038 0.3677 0.3793 0.4987 0.5249 0.5476 0.5689 2.6728 3.0892 4.3854 5.3354 5.9639 6.4304 9.7922 10.5876 10.8582 10.9520 12.3770 12.4682 13.6293 14.0900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 5614 PWs) bands (ev): -22.6880 -22.6878 -22.6871 -22.6868 -19.2728 -19.2717 -19.2624 -19.2620 -19.2598 -19.2596 -5.1880 -5.1872 0.1296 0.1415 0.1833 0.2596 0.3929 0.4218 0.5250 0.5403 0.5963 0.6420 2.0327 2.5641 3.8414 4.9466 5.5338 6.0030 9.9157 10.5838 11.4729 11.6453 12.5877 13.0050 14.0985 14.4304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 5588 PWs) bands (ev): -22.6883 -22.6882 -22.6871 -22.6870 -19.2731 -19.2725 -19.2630 -19.2628 -19.2597 -19.2596 -5.3174 -5.3171 0.1125 0.1319 0.1817 0.2235 0.3787 0.3852 0.5216 0.5306 0.5685 0.5812 2.3120 2.5575 4.7803 5.4466 6.3043 6.4544 9.2274 9.5803 11.5096 11.6443 12.8555 12.8911 13.3929 13.4654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 5618 PWs) bands (ev): -22.6883 -22.6883 -22.6874 -22.6872 -19.2734 -19.2728 -19.2632 -19.2629 -19.2601 -19.2600 -5.3898 -5.3896 0.1105 0.1291 0.1669 0.2021 0.3688 0.3719 0.5199 0.5272 0.5302 0.5656 2.6097 2.9206 4.6883 5.4959 6.5478 6.8050 9.2467 9.6306 11.9171 11.9823 12.3758 12.4144 13.2262 13.3300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 5603 PWs) bands (ev): -22.6883 -22.6881 -22.6874 -22.6872 -19.2734 -19.2727 -19.2626 -19.2622 -19.2604 -19.2602 -5.3549 -5.3546 0.1156 0.1422 0.1554 0.2038 0.3677 0.3793 0.4987 0.5249 0.5476 0.5689 2.6728 3.0892 4.3854 5.3354 5.9639 6.4304 9.7922 10.5876 10.8583 10.9520 12.3770 12.4682 13.6293 14.0900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 5601 PWs) bands (ev): -22.6881 -22.6879 -22.6870 -22.6869 -19.2731 -19.2724 -19.2618 -19.2617 -19.2601 -19.2599 -5.2347 -5.2343 0.1224 0.1522 0.1730 0.2278 0.3779 0.4025 0.4982 0.5308 0.5820 0.5901 2.3704 2.6898 4.3196 5.0037 5.7750 5.9017 9.5283 9.6543 10.3467 10.6930 13.4266 13.4924 14.5498 14.6170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 5618 PWs) bands (ev): -22.6879 -22.6876 -22.6868 -22.6867 -19.2727 -19.2717 -19.2614 -19.2611 -19.2601 -19.2597 -5.1170 -5.1161 0.1328 0.1641 0.1809 0.2642 0.3905 0.4512 0.4997 0.5446 0.6182 0.6526 1.9901 2.4902 3.8218 4.7832 5.2189 5.5012 9.8794 10.4253 10.4950 10.6929 13.2612 13.4880 14.9150 15.5521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 5595 PWs) bands (ev): -22.6878 -22.6874 -22.6869 -22.6867 -19.2725 -19.2712 -19.2615 -19.2610 -19.2603 -19.2599 -5.0963 -5.0951 0.1413 0.1585 0.1781 0.2784 0.3947 0.4629 0.5180 0.5470 0.6329 0.6847 1.8785 2.6733 3.3209 4.6913 5.0491 5.4537 10.1599 10.7724 11.7383 12.5043 12.7367 12.9478 13.5543 13.6522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 5614 PWs) bands (ev): -22.6880 -22.6878 -22.6871 -22.6868 -19.2728 -19.2717 -19.2624 -19.2620 -19.2598 -19.2596 -5.1880 -5.1872 0.1296 0.1415 0.1833 0.2596 0.3929 0.4218 0.5250 0.5403 0.5963 0.6420 2.0327 2.5641 3.8414 4.9466 5.5338 6.0030 9.9157 10.5838 11.4729 11.6453 12.5877 13.0050 14.0985 14.4304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 5596 PWs) bands (ev): -22.6881 -22.6881 -22.6870 -22.6868 -19.2728 -19.2721 -19.2631 -19.2628 -19.2593 -19.2592 -5.2408 -5.2403 0.1225 0.1232 0.2010 0.2523 0.3940 0.3957 0.5380 0.5426 0.6052 0.6405 1.9378 2.2046 4.5689 5.3010 6.2428 6.4593 9.1626 9.5064 11.7571 11.7609 12.6466 12.6541 14.4126 14.8743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 5614 PWs) bands (ev): -22.6880 -22.6878 -22.6871 -22.6868 -19.2728 -19.2717 -19.2624 -19.2620 -19.2598 -19.2596 -5.1880 -5.1872 0.1296 0.1415 0.1833 0.2596 0.3929 0.4218 0.5250 0.5403 0.5963 0.6420 2.0327 2.5641 3.8414 4.9466 5.5338 6.0030 9.9157 10.5838 11.4729 11.6453 12.5877 13.0050 14.0985 14.4304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 5618 PWs) bands (ev): -22.6879 -22.6876 -22.6868 -22.6867 -19.2727 -19.2717 -19.2614 -19.2611 -19.2601 -19.2597 -5.1170 -5.1161 0.1328 0.1641 0.1809 0.2642 0.3905 0.4512 0.4997 0.5446 0.6182 0.6526 1.9901 2.4902 3.8218 4.7832 5.2189 5.5012 9.8794 10.4253 10.4950 10.6929 13.2612 13.4880 14.9150 15.5521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 5576 PWs) bands (ev): -22.6879 -22.6877 -22.6866 -22.6866 -19.2727 -19.2719 -19.2612 -19.2611 -19.2597 -19.2595 -5.0833 -5.0826 0.1324 0.1611 0.1998 0.2663 0.3917 0.4427 0.5092 0.5459 0.6344 0.6625 1.9129 2.2783 3.9360 4.6682 5.4227 5.5719 9.3626 9.4033 10.0695 10.4293 14.5836 15.0225 15.6604 15.9692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 5583 PWs) bands (ev): -22.6879 -22.6877 -22.6869 -22.6867 -19.2726 -19.2715 -19.2620 -19.2616 -19.2597 -19.2597 -5.1370 -5.1360 0.1297 0.1547 0.1833 0.2706 0.3966 0.4318 0.5255 0.5456 0.6198 0.6670 1.9210 2.5216 3.6021 4.7197 5.5839 5.8423 9.5897 9.7294 11.6432 12.4296 13.2843 13.5125 14.1508 14.1945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 5614 PWs) bands (ev): -22.6880 -22.6878 -22.6871 -22.6868 -19.2728 -19.2717 -19.2624 -19.2620 -19.2598 -19.2596 -5.1880 -5.1872 0.1296 0.1415 0.1833 0.2596 0.3929 0.4218 0.5250 0.5403 0.5963 0.6420 2.0327 2.5641 3.8414 4.9466 5.5338 6.0030 9.9157 10.5838 11.4729 11.6453 12.5877 13.0050 14.0985 14.4304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 5604 PWs) bands (ev): -22.6879 -22.6879 -22.6872 -22.6868 -19.2728 -19.2717 -19.2626 -19.2620 -19.2599 -19.2597 -5.2108 -5.2100 0.1332 0.1344 0.1791 0.2549 0.3988 0.4116 0.5358 0.5427 0.5667 0.6318 2.1137 2.8074 3.5471 4.7703 5.9491 6.2164 9.7236 9.9968 12.1401 12.7304 13.1268 13.3767 13.4935 13.5153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 5595 PWs) bands (ev): -22.6878 -22.6874 -22.6869 -22.6867 -19.2725 -19.2712 -19.2615 -19.2610 -19.2603 -19.2599 -5.0963 -5.0951 0.1413 0.1585 0.1781 0.2784 0.3947 0.4629 0.5180 0.5470 0.6329 0.6847 1.8785 2.6733 3.3209 4.6913 5.0491 5.4537 10.1599 10.7724 11.7383 12.5043 12.7367 12.9478 13.5543 13.6522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.0436 ev ! total energy = -343.31603351 Ry Harris-Foulkes estimate = -343.31603351 Ry estimated scf accuracy < 5.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -173.33221321 Ry hartree contribution = 108.64444897 Ry xc contribution = -98.97403273 Ry ewald contribution = -179.65422847 Ry smearing contrib. (-TS) = -0.00000808 Ry convergence has been achieved in 9 iterations Writing output data file ZnPo.save init_run : 6.56s CPU 24.66s WALL ( 1 calls) electrons : 91.32s CPU 94.59s WALL ( 1 calls) Called by init_run: wfcinit : 2.93s CPU 3.92s WALL ( 1 calls) potinit : 0.54s CPU 2.42s WALL ( 1 calls) Called by electrons: c_bands : 75.48s CPU 75.97s WALL ( 10 calls) sum_band : 13.19s CPU 13.60s WALL ( 10 calls) v_of_rho : 0.38s CPU 1.67s WALL ( 10 calls) v_h : 0.03s CPU 0.12s WALL ( 10 calls) v_xc : 0.35s CPU 1.00s WALL ( 10 calls) newd : 1.74s CPU 2.23s WALL ( 10 calls) mix_rho : 0.47s CPU 1.49s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.27s WALL ( 924 calls) cegterg : 72.15s CPU 72.41s WALL ( 440 calls) Called by sum_band: sum_band:bec : 0.45s CPU 0.66s WALL ( 440 calls) addusdens : 0.86s CPU 0.92s WALL ( 10 calls) Called by *egterg: h_psi : 53.50s CPU 54.68s WALL ( 1754 calls) s_psi : 2.32s CPU 2.47s WALL ( 1754 calls) g_psi : 0.09s CPU 0.09s WALL ( 1270 calls) cdiaghg : 9.29s CPU 9.33s WALL ( 1666 calls) cegterg:over : 3.84s CPU 3.43s WALL ( 1270 calls) cegterg:upda : 0.49s CPU 0.97s WALL ( 1270 calls) cegterg:last : 0.28s CPU 0.44s WALL ( 440 calls) Called by h_psi: h_psi:vloc : 48.91s CPU 49.47s WALL ( 1754 calls) h_psi:vnl : 4.53s CPU 5.09s WALL ( 1754 calls) add_vuspsi : 1.19s CPU 1.85s WALL ( 1754 calls) General routines calbec : 4.40s CPU 3.90s WALL ( 2194 calls) fft : 0.86s CPU 2.43s WALL ( 304 calls) ffts : 0.07s CPU 0.08s WALL ( 80 calls) fftw : 55.00s CPU 55.50s WALL ( 194852 calls) interpolate : 0.18s CPU 0.21s WALL ( 80 calls) Parallel routines fft_scatter : 29.41s CPU 29.58s WALL ( 195236 calls) PWSCF : 1m46.42s CPU 2m47.32s WALL This run was terminated on: 22:13:10 25Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=